On X-ray diffraction from the electron gas in monatomic metallic hydrogen

I. Loa*, Filip Landgren

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

Solid hydrogen is expected to become a monatomic metal under sufficiently high
compression. With hydrogen having only a single valence electron and no ion core, the nature of x-ray diffraction patterns from the electron gas of monatomic metallic hydrogen is uncertain, and it is unclear whether they may yield enough information for a crystal structure determination. With emphasis on the Cs-IV-type (I41/amd) structure predicted for hydrogen at ∼500 GPa, the electron density distributions, zero-point and thermal atomic motion, and x-ray diffraction intensities are determined from first-principles calculations for several candidate phases of metallic hydrogen. It is shown that the electron distribution is much more structured than might be expected from the commonly employed free-electron-gas picture, and in fact more modulated
than what is obtained from the superposition of free-atom charge densities. We demonstrate that an identification of the crystal structure of monatomic metallic hydrogen from x-ray diffraction is fundamentally possible and discuss the possibility of single-crystal diffraction from metallic hydrogen. An atomic scattering factor for the hydrogen atom in monatomic metallic hydrogen is
constructed to aid the quantitative analysis of diffraction intensities from future x-ray diffraction experiments.
Original languageEnglish
Article number185401
Pages (from-to)1-8
Number of pages8
JournalJournal of Physics: Condensed Matter
Issue number18
Publication statusPublished - 7 Feb 2024

Keywords / Materials (for Non-textual outputs)

  • high pressure
  • metallic hydrogen
  • x-ray diffraction
  • density functional theory
  • lattice dynamics
  • atomic scattering factor


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